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Solid and dashed lines correspond to positive and negative values, respectively. Isocontour levels every 2 kcal mol-'. (Reprinted with permission from Ref. 40, copyright 1992, ESCOM). Piteu et ul. upper right zone of the maps seems to be the most discriminating as regards to activity: in fact, all the active compounds show positive MEP values in this zone, while all the poorly active and inactive compounds show negative values. Indeed, compounds 8 and 9, although present in the active cluster, have different characteristics in their MEP distributions in this zone and thus, can be differentiated from the active compounds.

Aided Mol. Des. 5, 371 -380 (1991) [8] Leach, A. , A Survey of Methods for Searching the Conformational Space of Small and MediumSizedMolecules. In. Reviews in Computational Chemistry, Vol. 2, VCH Publishers, New York, 1991, p 1-55 [9] Lipton, M. , Comput. Chem. 9, 343-355 (1988) [ 101 MACROMODEL: Still, W. , Columbia University, N. , Esbensen, K. , Chemometrics and Znt. Lab. Syst. A. , ZEEE Trans. Comput. , J. Am. Stat. Ass. 84, 165-175 (1989) [ 151 Todeschini, R. , Chemometrics Zntell. Lab. Syst.

And Rivail, J. , Chemometrics and Intell. Lab. Pitea et al. E. , Theor. Chim. , Lasagni, M. , J. Chim. Phys. , Moro, G. , J. Comput. Chem. , Fraschini, E. and Pitea, D. On the Relationships Between the Biological Activity and the Molecular Electrostatic Potential Distribution of Tetrachlorodibenzo-p-dioxinisomers. In: Trends in Ecological Physical Chemistry. , Pitea, D. ) Elsevier Science Publishers B. 2 3D QSAR Methods Andrew M. 1 Introduction The measured biological activity of a drug, which is active at a particular receptor, is a highly complex number indeed.

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